Food Chemistry-X
·
2026
·
IF 9.2
Hanxiu Deng,Shuteng Huang,Ruyue Zhang,Shengqian Sun,Xia Wei,Zijian Wang,Zhibin Wang,Jiayu Zhang
A traditional Botanical-Infused Chinese Fortified Wine-Guogong (BCFW) has a complex formula and diverse chemical composition. In this study, chemical profiling of BCFW was performed using UHPLC-Q-Exactive Orbitrap MS in both full-scan and complementary modes. A chemical database of BCFW was constructed from 30 botanical ingredients, with compounds identified through diagnostic ions and fragmentation patterns and further verified using literature sources. Headspace gas chromatography-ion mobility spectrometry (HS-GC-IMS) was employed to profile volatile organic compounds (VOCs) in both BCFW and base wine, and chemometric analysis revealed batch-to-batch variations. A total of 658 compounds were identified, including 590 non-volatile and 68 volatile constituents. HS-GC-IMS fingerprints revealed generally consistent VOC profiles across batches, with notable differences observed in S1, S7, and S10. This comprehensive chemical characterization of BCFW provides a valuable reference for quality assessment and control.
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PubMed
高影响因子
FOOD CHEMISTRY
·
2025
·
IF 9.8
Ying Wang,Xinhui Bi,Xuhui Huang,Dongmei Li,Lei Qin,Yuying Zhang
Due to the complexity of animal matrices and the different polarities of lipids, the measurement methods are expected to cover a comprehensive range of lipid species. Three extraction methods (chloroform/methanol, methyl tert -butyl ether, and Soxhlet methods) and three resuspension solvents (methanol, isopropanol/acetonitrile = 1:1, and isopropanol/acetonitrile = 9:1) were used to compare the lipid species, contents, and ionization efficiency of Spanish mackerel and duck muscles. Overall, the chloroform/methanol extraction method was the most effective in capturing a diverse array of lipid species. The redissolution solvent isopropanol/acetonitrile (1,1) was highly efficient for detecting triglycerides, while methanol was effective in detecting diacylglycerols and phospholipids. Optimizing the measurement conditions of lipids with different polarities provides a valuable reference for lipid extraction and structural elucidation in different muscle tissues. Furthermore, it supports the determination of differential markers for animal lipid metabolism studies or food authentication using an untargeted lipidomic approach.
研究领域:
分析化学
·
生物化学
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PubMed
高影响因子
FOOD CHEMISTRY
·
2024
·
IF 8.5
Xiangxiang Sun,Yumei Yu,Zhenyu Wang,Kumayl Hassan Akhtar,Ahmed S.M. Saleh,Wenhao Li,Dequan Zhang
Effects of braising duration on volatile organic compounds (VOCs) and lipids in chicken were investigated. Aroma profiles identified by an electronic nose were effective in differentiating braising stages. During braising process, a total of 25 key VOCs were detected in braised chicken, and sample braised for 210 min exhibited the highest level of key VOCs. Additionally, a gas chromatography mass spectrometry fingerprint was established to evaluate the distribution of VOCs throughout the braising process. Partial least square discriminant analysis indicated that 2-heptanone, 3-methyl-2-butanone, octanal, nonanal, butanal, (E)-2-pentenal, 1-octen-3-ol, 1-hexanol, pentanal, hexanal, and 1-pentanol significantly affected flavor characteristics of braised chicken. Furthermore, 88 differential lipids were screened, and glycerolipids metabolic was found to be main metabolic pathway during braising process. Triglycerides (TG) and phosphatidyl ethanolamine (PE), such as TG (16:0/18:1/18:2), TG (18:0/18:1/18:2), TG (18:1/18:2/18:3), TG (18:1/18:1/18:2), PE (O-18:2/18:2), PE(O-18:2/18:1), and TG (16:0/16:1/18:2), played a vital role in the generation of VOCs.
研究领域:
食品科学
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分析化学
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代谢组学
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PubMed
高影响因子
BIOMEDICAL CHROMATOGRAPHY
·
2025
·Vol. 40
·期 1
·e70270
·
IF 1.7
Yawen Li,Yishan Li,Kunping Yang,Wanjie Liu,Ming Yang,Shuo Wang,Wei Feng,Guangfu Lv,Jiaming Sun
To screen for anti-PMO active components in Cornus officinalis based on ERβ enzyme activity using affinity ultrafiltration and molecular docking techniques.ERβ enzyme and UHPLC-Q-Exactive Orbitrap MS were employed to analyze the anti-PMO activity and predict the components of different concentrations of ethanol extracts of C. officinalis . Molecular docking was used to verify the interaction mechanism between small molecule ligands and ERβ. The anti-PMO activity of the predicted components was further verified using MC3T3-L1 cells. The results showed that the ERβ enzyme can serve as a target enzyme for screening anti-PMO components. The 50% ethanol extract exhibited the best activity. UHPLC-Q-Exactive Orbitrap MS identified and analyzed 17 potential active components. Based on the binding rate and molecular docking results, the following three active components were identified: sweroside, 4-hydroxycinnamic acid, and cornuside. In vitro activity validation confirmed that these components have potential anti-PMO effects. The ERβ enzyme can be used as a potential target enzyme for screening anti-PMO active components in traditional Chinese medicine. The combination of affinity ultrafiltration and molecular docking provides an effective and rapid method for active component screening, offering valuable references for the targeted therapy, mechanism exploration, and quality control of traditional Chinese medicine.
研究领域:
生药学
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天然产物化学
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分子生物学
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中医药学
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药物发现
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PubMed
高影响因子
FOOD CHEMISTRY
·
2023
·
IF 8.8
Hongxia Liu,Yingying Liu,Haolei Han,Chengyin Lu,Hongping Chen,Yunfeng Chai
Phenolamides (PAs) are important secondary metabolites present in plants with multiple bioactivities. This study aims to comprehensively identify and characterize PAs in tea ( Camellia sinensis ) flowers using ultra-high-performance liquid chromatography/Q-Exactive orbitrap mass spectrometry based on a lab-developed in-silico accurate-mass database. The PAs found in tea flowers were conjugates of Z/E -hydroxycinnamic acids ( p -coumaric, caffeic and ferulic acids) with polyamines (putrescine, spermidine and agmatine). The positional and Z/E isomers were distinguished through characteristic MS 2 fragmentation rules and chromatographic retention behavior summarized from some synthetic PAs. 21 types of PAs consisting of over 80 isomers were identified, and the majority of them were found in tea flowers for the first time. Among 12 tea flower varieties studied, they all possessed tris -( p -coumaroyl)-spermidine with the highest relative content, and C. sinensis 'Huangjinya' had the highest total relative contents of PAs. This study shows the richness and structural diversity of PAs in tea flowers.
研究领域:
植物化学
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分析化学
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茶学
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PubMed
高影响因子
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
·
2020
·
IF 3.209
YueTao Liu,XinQi Li,AiPing Li,Ke Li,XueMei Qin
Danggui Buxue Decoction (DBD), a famous traditional Chinese medicine (TCM), is often used to treat anemia in China. However, its underlying therapeutic mechanism is unclear. Through the analysis of body weight, spleen and thymus indexes, peripheral blood routine and pathological section of femur, it was obviously that DBD could significantly improve acetylphenylhydrazine (APH) + cyclophosphamide (CTX) induced anemia mice in the present work. Ultra high performance liquid chromatography coupled with quadrupole – Exactive mass spectrometry (UHPLC Q-Exactive MS) based metabolomics and lipidomics was further utilized to screen out differential spleen metabolites associated with DBD treatment. A total of 26 differential metabolites including 8 polar metabolites and 18 lipids were firstly obtained to relate with anemia mice. 7 polar metabolites and 10 lipids among them were reversed by DBD, which the regulation of pyrimidine metabolism and glycerophospholipid metabolism were mainly associated to the anti-anemia effect of DBD based on MetaboAnalyst analysis. Through random forest analysis (RF), ROC analysis and pearson matrix correlation, three metabolites, cytosine, uracil and PC (o-16:1(9Z)/20:0), were further screened out as the potential pharmacodynamic biomarkers associated with the efficacy of DBD. This study provided a methodological reference for the study of the mechanism of TCM.
研究领域:
药理学
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中医药学
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代谢组学
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脂质组学
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药物化学
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PubMed
高影响因子
International Journal of Gastronomy and Food Science
·
2023
·
IF 3.8
Bo Cheng,Shijie Shi,Keqiang Pan,Jinfan Nie,Junyang Xing,Xiaodong Wang,Lina Li,Jichao Tang,Juan Liu,Cougui Cao,Yang Jiang
Koshihikari rice from Japan is a well-known geographical indication rice with excellent taste quality and a high commodity price. However, unscrupulous traders use rice grown in other geographical locations to pass themselves off as Japanese Koshihikari and harms the interests of rice exporters and consumers. Understanding the differences in taste quality and metabolites of Koshihikari rice from various origins can assist people in determining the authenticity of geographical indication rice. In this study, untargeted metabolomics based on UHPLC-Q-Exactive-MS was used to understand metabolite differences in Koshihikari milled rice from China and Japan, and a taste quality analyzer was used to understand taste quality differences in rice. Our results showed that Koshihikari from Japan has lower hardness and higher stickiness after cooking, and the rice has better taste quality. Non-targeted metabolomics identified 520 metabolites. Compared to Koshihikari from Japan, 244 metabolites from South China (Hubei) and 233 metabolites from Northern China (Shandong) were significantly different, and the vast majority of metabolites were down-regulated. The high content of amino acids and lipid metabolites in Japanese koshihikari may have contributed to its excellent taste quality. Our findings provided comprehensive analytical data for distinguishing the metabolite profile for Koshihikari authenticity as well as a better understanding of the taste quality variation of premium rice.
研究领域:
食品科学
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代谢组学
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农学
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DOI
高影响因子
CHEMISTRY & BIODIVERSITY
·
2024
·
IF 2.3
Xinhui Fan,Ke Li,Xuemei Qin,Zhenyu Li,Yuguang Du
Astragali Radix polysaccharides (APSs) exhibit a broad spectrum of biological activity, which is mainly related to immune regulation. At present, most available studies focus on total APSs or a certain component of APSs. However, structural structure study and screening for the anti-inflammatory activity of polysaccharides with different molecular weights (MW) have yet to be conducted. In this study, lipopolysaccharide (LPS)-induced RAW264.7 macrophages were used as a model to investigate the anti-inflammatory activity of APSs and its fractions. The results revealed that fraction APS-I had better anti-inflammatory effects than APS-II. After APS-Ⅰ was hydrolyzed by trifluoroacetic acid (TFA), the resulting degradation products oligosaccharides were fully methylated. These derivatized oligosaccharides were further analyzed by MALDI-TOF-MS and UPLC-Q-Exactive-MS/MS. The results showed that APS-Ⅰ was a hetero-polysaccharide with a molecular weight of about 2.0 × 106 Da, mainly consisting of glucose (46.8%) and galactose (34.4%). The degree of polymerization of Astragali Radix oligosaccharides (APOS) was 2-16. APOS were identified as 1,4-glucooligosaccharides and 1,4-galactooligosaccharides. The findings of this study lay the foundation for further elucidation of structure-function relationships of APSs and provide guidance for the development of anti-inflammatory drugs.
研究领域:
药理学
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生物化学
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免疫学
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PubMed
高影响因子
PHYTOCHEMICAL ANALYSIS
·
2024
·
IF 3
Haiwen Zhang,Shanshan Chu,Lu Jiang,Qingyun Chan,Zhenyu Zhang,Ming'en Cheng
Introduction Corydalis DC., the largest genus of Papaveraceae, comprises numerous species known for their abundant alkaloid content and historical use in clinical medicine. Recently, a new species of genus Corydalis named Corydalis huangshanensis Lu Q. Huang & H. S. Peng was discovered in the Huangshan Mountains of Anhui Province, China. Objective To compare the chemical characteristics of C. huangshanensis and other 13 Corydalis species, aiming to elucidate the potential medicinal value of this new species. Materials and Methods The chemical constituents of C. huangshanensis and other 13 medicinal plants of genus Corydalis were analyzed using ultra-high-performance liquid chromatography Q-Exactive Plus hybrid quadrupole-Orbitrap mass spectrometer (Q-Orbitrap) mass technology. The differences in the alkaloids in the 14 species were distinguished by chemometrics. Results The mass spectrometry fragmentation information and relative content of 72 alkaloids were obtained. Orthogonal partial least squares discriminant analysis (OPLS-DA) and cluster heat mapping analysis showed that these 14 species were divided into two groups. The clustering relationship between C. huangshanensis and C. decumbens (Thunb.) Pers. was similar, exhibiting similar chemical compositions and characteristics. These results indicate the potential pharmacological effects of C. huangshanensis . Conclusion This study enhances our understanding of the chemical classification of Corydalis and provides a basis for speculations on the medicinal value of C. huangshanensis .
研究领域:
生药学
·
分析化学
·
药用植物研究
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PubMed
高影响因子
Frontiers in Pharmacology
·
2021
·
IF 5.811
Yang Wenning,Jiang Xiaoquan,Liu Jingtong,Qi Dongying,Luo Zhiqiang,Yu Guohua,Li Xueyan,Sen Muli,Chen Hongjiao,Liu Wei,Liu Yang,Wang Guopeng
The study of screening active constituents from traditional Chinese medicine (TCM) is important for explicating the mechanism of action of TCM and further evaluating the safety and efficacy effectively. However, detecting and identifying the active constituents from complicated biological samples still remain a challenge. Here, a practical, quick, and novel integrated strategy from in vitro, in situ, in vivo to in silico for rapidly screening the active constituents was developed. Firstly, the chemical profile of TCM in vitro was identified using UPLC-Q Exactive-Orbitrap HRMS. Secondly, the in situ intestinal perfusion with venous sampling (IPVS) method was used to investigate the intestinal absorption components. Thirdly, after intragastric administration of the TCM extract, the in vivo absorbed prototype components were detected and identified. Finally, the target network pharmacology approach was applied to explore the potential targets and possible mechanisms of the absorbed components from TCM. The reliability and availability of this approach was demonstrated using Tongfengding capsule (TFDC) as an example of herbal medicine. A total of 141 compounds were detected and identified in TFDC, and among them, 64 components were absorbed into the plasma. Then, a total of 35 absorbed bioactive components and 50 related targets shared commonly by compounds and gout were integrated via target network pharmacology analysis. Ultimately, the effects of the absorbed components on metabolism pathways were verified by experiments. These results demonstrated that this original method may provide a practical tool for screening bioactive compounds from TCM treating particular diseases. Furthermore, it also can clarify the potential mechanism of action of TCM and rationalize the application of TFDC as an effective herbal therapy for gout.
研究领域:
中药学
·
药理学
·
生物信息学
·
药学
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DOI
PubMed
高影响因子
PLoS One
·
2024
·Vol. 19
·期 6
·e0304852
·
IF 2.9
Jianting Ouyang,Danyao Lin,Xuesheng Chen,Yimeng Li,Qin Liu,Delun Li,Haohao Quan,Xinwen Fu,Qiaoru Wu,Xiaowan Wang,Shouhai Wu,Chuang Li,Yi Feng,Wei Mao
Background
Known for its strong diuretic properties, the perennial herbaceous plant Orthosiphon stamineus Benth. is believed to preserve the kidney disease. This study compared the boiling water extract with powdered Orthosiphon stamineus Benth. and used a highly sensitive and high resolution UHPLC-Q-Exactive-Orbitrap-HRMS technology to evaluate its chemical composition.
Results
Furthermore, by monitoring the absorption of prototype components in rat plasma following oral treatment, the beneficial ingredients of the Orthosiphon stamineus Benth. decoction was discovered. Approximately 92 substances underwent a preliminary identification utilizing relevant databases, relevant literature, and reference standards. As the compound differences between the powdered Orthosiphon stamineus Benth. and its water decoction were analyzed, it was found that boiling produced additional compounds, 48 of which were new. 45 blood absorption prototype components and 49 OS metabolites were discovered from rat serum, and a kidney tissue homogenate revealed an additional 28 prototype components. Early differences in the distribution of ferulic acid, cis 4 coumaric acid, and rosmarinic acid were shown using spatial metabolomics. It was elucidated that the renal cortex region is where rosmarinic acid largely acts, offering a theoretical foundation for further studies on the application of OS in the prevention and treatment of illness as well as the preservation of kidney function.
Significance
In this study, UHPLC–Q Exactive Orbitrap–HRMS was employed to discern OS’s chemical composition, and a rapid, sensitive, and broad-coverage AFADESI-MSI method was developed to visualize the spatial distribution of compounds in tissues.
研究领域:
植物化学
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药理学
·
分析化学
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PubMed
高影响因子
Journal of Analytical Methods in Chemistry
·
2022
·
IF 2.594
Shihan Qin,Mingjuan Liu,Sunv Tang,E. Shuai,Ziming Wang,Kaiquan Yu,Wei Cai
Diospyros lotus L, F. Ebenaceae, is an edible fruit that is widely distributed in China and other Asian countries. Presently, Diospyros lotus L can be used to treat patients with diabetes; however, its chemical composition and pharmacological profiles remain to be elucidated. This study investigated the potential bioactive compounds of Diospyros lotus L and their mechanisms of action using LC-MS and network pharmacology analysis. First, the components of Diospyros lotus L were identify using a reliable strategy for UHPLC-Q-Exactive Orbitrap mass spectrometry combined with parallel reaction monitoring (PRM) in the negative ion mode. Second, a network pharmacology study, including target gene prediction and functional enrichment, was applied to screen the main quality markers of Diospyros lotus L and explore its potential mechanism for the treatment of diabetes. The results showed that a total of 159 compounds were identified from Diospyros lotus L, among which, 140 were reported for the first time. Furthermore, 40 active components, such as quercetin, luteolin, and kaempferol, were proposed as active components of Diospyros lotus L for the treatment of diabetes based on network pharmacology analysis. In addition, 92 relevant antidiabetic targets were mainly related to positive regulation of transcription from the RNA polymerase II promoter, extracellular space, and protein binding, suggesting the involvement of TNF, PI3K-Akt, and HIF-1 signaling pathways in the antidiabetic effect of Diospyros lotus L. Our results may provide a useful approach to identify potential active components and molecular mechanisms of Diospyros lotus L for the treatment of diabetes.
研究领域:
药理学
·
分析化学
·
分子生物学
·
传统医学
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PubMed
高影响因子
危险品化学品经营许可证（带存储）